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Chemical ID: 6594536
Chemical ID:
6594536
Name [?]:
pyrrolidin-1-ylcarbonylmethyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N2CCCC2
InChi [?]:
InChI=1/C15H19N3O5/c1-2-16-12-6-5-11(9-13(12)18(21)22)15(20)23-10-14(19)17-7-3-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,6,5,20,23,8,16,7,4,9,17,13,3,19,10,18,14,11,12,15/E:(3,4)(7,8)(21,22)/CRV:18.5/rA:23nCCNCCCCCCN+OO-COOCCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.26995 |
Area: | 544.581 |
Solvation: | -8.34458 |
Coulombic: | -59.6247 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 321.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.26 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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